(3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone

C23H25ClN2O — CID 59003922

IUPAC(3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone
SMILESC=CCN1CCC2(CC1)CN(C(=O)c1cccc(Cl)c1)Cc1ccccc12
InChIInChI=1S/C23H25ClN2O/c1-2-12-25-13-10-23(11-14-25)17-26(16-19-6-3-4-9-21(19)23)22(27)18-7-5-8-20(24)15-18/h2-9,15H,1,10-14,16-17H2
InChIKeyHTFZGZYQRAATGI-UHFFFAOYSA-N
MW380.92 g/mol
LogP4.52
Rot. Bonds3

About (3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone

(3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone (PubChem CID 59003922) has the molecular formula C23H25ClN2O and a molecular weight of 380.92 g/mol. Its IUPAC name is (3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone
PubChem CID59003922
Molecular FormulaC23H25ClN2O
Molecular Weight380.92 g/mol
Exact Mass380.17
IUPAC Name(3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone
SMILESC=CCN1CCC2(CC1)CN(C(=O)c1cccc(Cl)c1)Cc1ccccc12
InChIInChI=1S/C23H25ClN2O/c1-2-12-25-13-10-23(11-14-25)17-26(16-19-6-3-4-9-21(19)23)22(27)18-7-5-8-20(24)15-18/h2-9,15H,1,10-14,16-17H2
InChIKeyHTFZGZYQRAATGI-UHFFFAOYSA-N
XLogP4.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-(3-chlorobenzoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
CID 131644825
7-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)-3H-quinazolin-4-one
CID 155954004
(2,3-difluorophenyl)-(1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)methanone
CID 59004170
2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone
CID 166408836
2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid
CID 122056342
1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
CID 97407777
1'-(3-chlorobenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53176932
naphthalen-2-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17108671
(5S)-2-(3-chlorobenzoyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
CID 97127071
1-(3-chlorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433186
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
cyclohexyl-(1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)methanone
CID 11151925

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone?
The IUPAC name of (3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone (CID 59003922) is (3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone.
What is the SMILES notation for (3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone?
The canonical SMILES for (3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone is C=CCN1CCC2(CC1)CN(C(=O)c1cccc(Cl)c1)Cc1ccccc12.
What is the InChIKey of (3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone?
The InChIKey is HTFZGZYQRAATGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O/c1-2-12-25-13-10-23(11-14-25)17-26(16-19-6-3-4-9-21(19)23)22(27)18-7-5-8-20(24)15-18/h2-9,15H,1,10-14,16-17H2.
What are the key properties of (3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone?
(3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone has a molecular weight of 380.92 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone is sourced from PubChem (CID 59003922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).